3-chloro-N-methylbut-2-en-1-imine

C5H8ClN — CID 123199705

IUPAC3-chloro-N-methylbut-2-en-1-imine
SMILESC/N=C/C=C(C)Cl
InChIInChI=1S/C5H8ClN/c1-5(6)3-4-7-2/h3-4H,1-2H3/b5-3?,7-4+
InChIKeyHXTBVTXGVHWMGO-WWSNNFSYSA-N
MW117.58 g/mol
LogP1.83
Rot. Bonds1

About 3-chloro-N-methylbut-2-en-1-imine

3-chloro-N-methylbut-2-en-1-imine (PubChem CID 123199705) has the molecular formula C5H8ClN and a molecular weight of 117.58 g/mol. Its IUPAC name is 3-chloro-N-methylbut-2-en-1-imine.

Molecular Properties

Compound Name3-chloro-N-methylbut-2-en-1-imine
PubChem CID123199705
Molecular FormulaC5H8ClN
Molecular Weight117.58 g/mol
Exact Mass117.03
IUPAC Name3-chloro-N-methylbut-2-en-1-imine
SMILESC/N=C/C=C(C)Cl
InChIInChI=1S/C5H8ClN/c1-5(6)3-4-7-2/h3-4H,1-2H3/b5-3?,7-4+
InChIKeyHXTBVTXGVHWMGO-WWSNNFSYSA-N
XLogP1.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.58
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methylbut-2-en-1-imine?
The IUPAC name of 3-chloro-N-methylbut-2-en-1-imine (CID 123199705) is 3-chloro-N-methylbut-2-en-1-imine.
What is the SMILES notation for 3-chloro-N-methylbut-2-en-1-imine?
The canonical SMILES for 3-chloro-N-methylbut-2-en-1-imine is C/N=C/C=C(C)Cl.
What is the InChIKey of 3-chloro-N-methylbut-2-en-1-imine?
The InChIKey is HXTBVTXGVHWMGO-WWSNNFSYSA-N. The full InChI is InChI=1S/C5H8ClN/c1-5(6)3-4-7-2/h3-4H,1-2H3/b5-3?,7-4+.
What are the key properties of 3-chloro-N-methylbut-2-en-1-imine?
3-chloro-N-methylbut-2-en-1-imine has a molecular weight of 117.58 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methylbut-2-en-1-imine is sourced from PubChem (CID 123199705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).